1-(3-bromo-5-chloro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 279566
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(c(c(cc(c1)Cl)Br)OC)C(=O)C
• Canonical SMILES: COc1c(Br)cc(cc1C(=O)C)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-5(12)7-3-6(11)4-8(10)9(7)13-2/h3-4H,1-2H3
• InChIKey: AIWXRHAEGDRXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethanone
• Synonyms: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethanone

Database IDs

• MDL Number: MFCD08444536
• PubChem SID: 164335476
• PubChem CID: 16228024

CALCULATED PROPERTIES

• Acid pKa: 15.355084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7460194
• LogD (pH = 7.4): 2.7460194
• Log P: 2.7460194
• Molar Refractivity: 55.3516 cm^3
• Polarizability: 21.403206 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%